4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H26ClN3O3S — CID 3956724

IUPAC4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-2-30-20-8-6-19(7-9-20)25-22(29)26-12-10-23(11-13-26)27(14-15-31-23)21(28)17-4-3-5-18(24)16-17/h3-9,16H,2,10-15H2,1H3,(H,25,29)
InChIKeyQRLGSKKBDGBFNJ-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.95
Rot. Bonds4

About 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3956724) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3956724
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-2-30-20-8-6-19(7-9-20)25-22(29)26-12-10-23(11-13-26)27(14-15-31-23)21(28)17-4-3-5-18(24)16-17/h3-9,16H,2,10-15H2,1H3,(H,25,29)
InChIKeyQRLGSKKBDGBFNJ-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3956724) is 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCOc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QRLGSKKBDGBFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-2-30-20-8-6-19(7-9-20)25-22(29)26-12-10-23(11-13-26)27(14-15-31-23)21(28)17-4-3-5-18(24)16-17/h3-9,16H,2,10-15H2,1H3,(H,25,29).
What are the key properties of 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3956724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).